CID 300162

21072-69-5

Structural Information

Molecular Formula
C36H54O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC23CCC(CC2=CCC4C3CCC5(C4CCC5C(C)CCCC(C)C)C)OC(=O)C
InChI
InChI=1S/C36H54O5S/c1-24(2)8-7-9-26(4)32-16-17-33-31-15-12-28-22-29(41-27(5)37)18-21-36(28,34(31)19-20-35(32,33)6)23-40-42(38,39)30-13-10-25(3)11-14-30/h10-14,24,26,29,31-34H,7-9,15-23H2,1-6H3
InChIKey
CGWSIECQYXYNSI-UHFFFAOYSA-N
Compound name
[13-methyl-17-(6-methylheptan-2-yl)-10-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.3692 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.37648 247.2
[M+Na]+ 621.35842 245.9
[M-H]- 597.36192 251.1
[M+NH4]+ 616.40302 258.0
[M+K]+ 637.33236 242.0
[M+H-H2O]+ 581.36646 239.9
[M+HCOO]- 643.36740 245.0
[M+CH3COO]- 657.38305 260.8
[M+Na-2H]- 619.34387 241.5
[M]+ 598.36865 248.6
[M]- 598.36975 248.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.